CID 6480582

1-(2-adamantyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine

Structural Information

Molecular Formula
C22H30N2O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C22H30N2O2/c1-2-20-21(26-14-25-20)12-15(1)13-23-3-5-24(6-4-23)22-18-8-16-7-17(10-18)11-19(22)9-16/h1-2,12,16-19,22H,3-11,13-14H2
InChIKey
ZXRTUAPXCMAHMR-UHFFFAOYSA-N
Compound name
1-(2-adamantyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.23074 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.23802 169.2
[M+Na]+ 377.21996 168.0
[M-H]- 353.22346 168.4
[M+NH4]+ 372.26456 183.3
[M+K]+ 393.19390 164.9
[M+H-H2O]+ 337.22800 157.8
[M+HCOO]- 399.22894 167.0
[M+CH3COO]- 413.24459 174.3
[M+Na-2H]- 375.20541 172.6
[M]+ 354.23019 165.7
[M]- 354.23129 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.